Accuracy

cis-Ni(II)Cl2.(H2O)2r   3594 cis-Ni(II)Cl2.(H2O)2 (Geo)

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    #  Species Formula
  3584 Ni(II)S4Br2 (ZOTVUZ)C10H20N2S6Ni
  3585 Nickel(I) chlorideClNi
  3586 Nickel(I) chloride (Geo)ClNi
  3587 Methyl nickel(II) chlorideCH3ClNi
  3588 Methyl nickel(II) chloride (Geo)CH3ClNi
  3589 Ni(II)Cl.(H2O)3H6O3ClNi
  3590 Ni(II)Cl.(H2O)3 (Geo)H6O3ClNi
  3591 Nickel(IV) oxide dichlorideOCl2Ni
  3592 Nickel(IV) oxide dichloride (Geo)OCl2Ni
  3593 cis-Ni(II)Cl2.(H2O)2H4O2Cl2Ni
  3594 cis-Ni(II)Cl2.(H2O)2 (Geo) H4O2Cl2Ni
  3595 trans-Ni(II)Cl2.(H2O)2H4O2Cl2Ni
  3596 trans-Ni(II)Cl2.(H2O)2 (Geo)H4O2Cl2Ni
  3597 Ni 2O and 2Cl (Geo)C3H8O2Cl2Ni
  3598 cis (Me2S)2NiCl2 (Geo)C4H12S2Cl2Ni
  3599 cis (Me2S)2NiCl2C4H12S2Cl2Ni
  3600 trans (Me2S)2NiCl2 (Geo)C4H12S2Cl2Ni
  3601 trans (Me2S)2NiCl2C4H12S2Cl2Ni
  3602 Ni 2S and 2Cl (Geo)C7H16S2Cl2Ni
  3603 Ni(II)Cl3.H2OH2OCl3Ni
  3604 Ni(II)Cl3.H2O (Geo)H2OCl3Ni


REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 SHIFT=200 UHF LET GNORM=1.0 TRIPLET PM7
cis-Ni(II)Cl2.(H2O)2
 <Ni-O> <Ni-Cl> GR=PW91D
 Ni     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.00771800 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.15818700 +1   94.1448447 +1    0.0000000 +0     1     2     0
  O     1.87552820 +1  141.2684319 +1 -107.9151862 +1     1     2     3
 Cl     2.18173871 +1   94.0348127 +1 -105.8606781 +1     1     2     4
  H     0.99809839 +1  101.6979866 +1 -127.6890775 +1     2     1     4
  H     0.99803775 +1  101.7600347 +1 -106.1674897 +1     2     1     6
  H     1.01053896 +1  102.4587410 +1 -124.6055187 +1     4     1     2
  H     1.00935777 +1  102.6512457 +1 -105.7951983 +1     4     1     8